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canSAR1087302
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NAMES
    SMILES
    COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(N5CCOCC5)cc4)N3[C@@H](C#N)[C@H](C2)N1C
    InChI
    InChI=1S/C39H45N5O6/c1-42-30-16-26-19-35(47-3)37(49-5)21-29(26)39(42)31-17-25-18-34(46-2)36(48-4)20-28(25)33(44(31)32(30)22-40)23-41-38(45)11-8-24-6-9-27(10-7-24)43-12-14-50-15-13-43/h6-11,18-21,30-33,39H,12-17,23H2,1-5H3,(H,41,45)/b11-8+/t30-,31-,32-,33-,39+/m0/s1
    MOLECULAR FORMULA
    C39H45N5O6
    CROSS REFERENCES
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    canSAR1087302

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 679.34
    AlogP 4.16
    HBond donors 1
    HBond acceptors 11
    Atoms 95
    Contains toxicophore Yes
    Contains PAINS Yes
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1087302.